2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol

C25H32N4O2 — CID 166878212

IUPAC2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol
SMILESC/C(N)=C1/NCCC(Nc2ccc(OCCO)cc2)c2cc(C3=CCNCC3)ccc21
InChIInChI=1S/C25H32N4O2/c1-17(26)25-22-7-2-19(18-8-11-27-12-9-18)16-23(22)24(10-13-28-25)29-20-3-5-21(6-4-20)31-15-14-30/h2-8,16,24,27-30H,9-15,26H2,1H3/b25-17-
InChIKeyBFTHAOHSZMRMLW-UQQQWYQISA-N
MW420.56 g/mol
LogP3.23
Rot. Bonds6

About 2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol

2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol (PubChem CID 166878212) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol
PubChem CID166878212
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol
SMILESC/C(N)=C1/NCCC(Nc2ccc(OCCO)cc2)c2cc(C3=CCNCC3)ccc21
InChIInChI=1S/C25H32N4O2/c1-17(26)25-22-7-2-19(18-8-11-27-12-9-18)16-23(22)24(10-13-28-25)29-20-3-5-21(6-4-20)31-15-14-30/h2-8,16,24,27-30H,9-15,26H2,1H3/b25-17-
InChIKeyBFTHAOHSZMRMLW-UQQQWYQISA-N
XLogP3.23
TPSA91.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol?
The IUPAC name of 2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol (CID 166878212) is 2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol?
The canonical SMILES for 2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol is C/C(N)=C1/NCCC(Nc2ccc(OCCO)cc2)c2cc(C3=CCNCC3)ccc21.
What is the InChIKey of 2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol?
The InChIKey is BFTHAOHSZMRMLW-UQQQWYQISA-N. The full InChI is InChI=1S/C25H32N4O2/c1-17(26)25-22-7-2-19(18-8-11-27-12-9-18)16-23(22)24(10-13-28-25)29-20-3-5-21(6-4-20)31-15-14-30/h2-8,16,24,27-30H,9-15,26H2,1H3/b25-17-.
What are the key properties of 2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol?
2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol has a molecular weight of 420.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol is sourced from PubChem (CID 166878212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).